N-[1-(4-tert-butylphenyl)ethyl]-3-[(4-nitropyrazol-1-yl)methyl]benzamide

C23H26N4O3 — CID 4283376

IUPACN-[1-(4-tert-butylphenyl)ethyl]-3-[(4-nitropyrazol-1-yl)methyl]benzamide
SMILESCC(NC(=O)c1cccc(Cn2cc([N+](=O)[O-])cn2)c1)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C23H26N4O3/c1-16(18-8-10-20(11-9-18)23(2,3)4)25-22(28)19-7-5-6-17(12-19)14-26-15-21(13-24-26)27(29)30/h5-13,15-16H,14H2,1-4H3,(H,25,28)
InChIKeyQGXURXVGPIJLIT-UHFFFAOYSA-N
MW406.49 g/mol
LogP4.63
Rot. Bonds6

About N-[1-(4-tert-butylphenyl)ethyl]-3-[(4-nitropyrazol-1-yl)methyl]benzamide

N-[1-(4-tert-butylphenyl)ethyl]-3-[(4-nitropyrazol-1-yl)methyl]benzamide (PubChem CID 4283376) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is N-[1-(4-tert-butylphenyl)ethyl]-3-[(4-nitropyrazol-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[1-(4-tert-butylphenyl)ethyl]-3-[(4-nitropyrazol-1-yl)methyl]benzamide
PubChem CID4283376
Molecular FormulaC23H26N4O3
Molecular Weight406.49 g/mol
Exact Mass406.20
IUPAC NameN-[1-(4-tert-butylphenyl)ethyl]-3-[(4-nitropyrazol-1-yl)methyl]benzamide
SMILESCC(NC(=O)c1cccc(Cn2cc([N+](=O)[O-])cn2)c1)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C23H26N4O3/c1-16(18-8-10-20(11-9-18)23(2,3)4)25-22(28)19-7-5-6-17(12-19)14-26-15-21(13-24-26)27(29)30/h5-13,15-16H,14H2,1-4H3,(H,25,28)
InChIKeyQGXURXVGPIJLIT-UHFFFAOYSA-N
XLogP4.63
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-tert-butylphenyl)ethyl]-3-[(4-nitropyrazol-1-yl)methyl]benzamide?
The IUPAC name of N-[1-(4-tert-butylphenyl)ethyl]-3-[(4-nitropyrazol-1-yl)methyl]benzamide (CID 4283376) is N-[1-(4-tert-butylphenyl)ethyl]-3-[(4-nitropyrazol-1-yl)methyl]benzamide.
What is the SMILES notation for N-[1-(4-tert-butylphenyl)ethyl]-3-[(4-nitropyrazol-1-yl)methyl]benzamide?
The canonical SMILES for N-[1-(4-tert-butylphenyl)ethyl]-3-[(4-nitropyrazol-1-yl)methyl]benzamide is CC(NC(=O)c1cccc(Cn2cc([N+](=O)[O-])cn2)c1)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of N-[1-(4-tert-butylphenyl)ethyl]-3-[(4-nitropyrazol-1-yl)methyl]benzamide?
The InChIKey is QGXURXVGPIJLIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3/c1-16(18-8-10-20(11-9-18)23(2,3)4)25-22(28)19-7-5-6-17(12-19)14-26-15-21(13-24-26)27(29)30/h5-13,15-16H,14H2,1-4H3,(H,25,28).
What are the key properties of N-[1-(4-tert-butylphenyl)ethyl]-3-[(4-nitropyrazol-1-yl)methyl]benzamide?
N-[1-(4-tert-butylphenyl)ethyl]-3-[(4-nitropyrazol-1-yl)methyl]benzamide has a molecular weight of 406.49 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-tert-butylphenyl)ethyl]-3-[(4-nitropyrazol-1-yl)methyl]benzamide is sourced from PubChem (CID 4283376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).